(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H18F3N7O — CID 118876901

IUPAC(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ncccc1-c1ncccn1)N1C[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)16-9-29-17(10-28-16)30-14-7-12-8-15(14)31(11-12)20(32)18-13(3-1-4-25-18)19-26-5-2-6-27-19/h1-6,9-10,12,14-15H,7-8,11H2,(H,29,30)/t12-,14+,15-/m0/s1
InChIKeyKFHJEACYOACGMC-CFVMTHIKSA-N
MW441.42 g/mol
LogP3.06
Rot. Bonds4

About (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118876901) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118876901
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ncccc1-c1ncccn1)N1C[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)16-9-29-17(10-28-16)30-14-7-12-8-15(14)31(11-12)20(32)18-13(3-1-4-25-18)19-26-5-2-6-27-19/h1-6,9-10,12,14-15H,7-8,11H2,(H,29,30)/t12-,14+,15-/m0/s1
InChIKeyKFHJEACYOACGMC-CFVMTHIKSA-N
XLogP3.06
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118876901) is (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ncccc1-c1ncccn1)N1C[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2.
What is the InChIKey of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is KFHJEACYOACGMC-CFVMTHIKSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-21(23,24)16-9-29-17(10-28-16)30-14-7-12-8-15(14)31(11-12)20(32)18-13(3-1-4-25-18)19-26-5-2-6-27-19/h1-6,9-10,12,14-15H,7-8,11H2,(H,29,30)/t12-,14+,15-/m0/s1.
What are the key properties of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 441.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118876901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).